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IFLAB-ZINC01916086

 MMsINC code: MMs01988107
Type: Neutral
Formula: C20H19N3O5
SMILES:   Oc1ccc([N+](=O)[O-])cc1Nc1c2c(ncc1C(OCC)=O)c(C)c(cc2)C
InChI:   InChI=1/C20H19N3O5/c1-4-28-20(25)15-10-21-18-12(3)11(2)5-7-14(18)19(15)22-16-9-13(23(26)27)6-8-17(16)24/h5-10,24H,4H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -5.36535  SlogP: 4.38574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172983  Sterimol/B1: 2.367  Sterimol/B2: 4.6721  Sterimol/B3: 5.16898
  Sterimol/B4: 10.147  Sterimol/L: 15.0959 
 
 Surface and Volume Properties
  Accessible surface: 630.212  Positive charged surface: 378.444  Negative charged surface: 249.301  Volume: 346.125
  Hydrophobic surface: 436.928  Hydrophilic surface: 193.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.